16 citations · 52 across the 29 of their papers we have counts for
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Corrugated Niobene: Stability, Mechanical and Electronic Properties from First-Principles Calculations
Willian O. Santos, José A. S. Laranjeira, Kleuton A. L. Lima +2
The growing diversity of two-dimensional (2D) materials has expanded opportunities in electronics, energy technologies, catalysis, and optical applications. Within this landscape,…
Metallic Organometallic and Semiconducting Covalent Phases of Free-Standing -Graphdiyne Molecular Wires
Antony G. L. Rodrigues, Guilherme S. L. Fabris, Bruno Ipaves +3
One-dimensional carbon allotropes combining sp and sp2 hybridizations provide a versatile platform for atomically precise quantum wires with tunable electronic, vibrational, and me…
Endohedral Derivatives of the Recently Synthesized Two-Dimensional Fullerene Networks: Electronic and Optical Insights from First-Principles Calculations
Marcelo L. Pereira Junior, Raphael M. Tromer, Luiz A. Ribeiro Junior +1
The quasi-hexagonal phase of the two-dimensional fullerene network (qHPC), recently synthesized, has emerged as a stable carbon-based material with distinct structural and e…
A Three-Dimensional Dodecaphenylyne-Derived Carbon Allotrope with Anisotropic and Auxetic-Like Mechanical Behavior
Kleuton A. L. Lima, José A. dos S. Laranjeira, Bill D. A. Huacarpuma +4
We introduce 3D-DPhyne, a novel three-dimensional (3D) carbon allotrope derived from the dodecaphenylyne framework, and investigate its structural, electronic, optical, and mechani…
Quadrene: A Novel Quasi-2D Carbon Allotrope with High Carrier Mobility
Kleuton A. L. Lima, José A. dos S. Laranjeira, Neymar J. N. Cavalcante +4
We present a comprehensive first-principles investigation of a novel carbon allotrope characterized by quasi-tetragonal atomic motifs and quasi-two-dimensional structural behavior.…
Kagome Topology in Two-Dimensional Noble-Metal Monolayers
Carlos M. O. Bastos, Emanuel J. A. dos Santos, José A. dos S. Laranjeira +4
Two-dimensional (2D) metallic lattices with kagome topology provide a unique platform for exploring the interplay between geometric frustration, reduced coordination, and lattice s…
Effect of Tube Radius on the Adsorption of Chlorothalonil on Single-Walled Carbon and Boron Nitride Nanotube Surfaces: A Theoretical Study for Environmental Remediation
Francisco Gleidson de S. Ferreira, Caio V. C. Ribeiro da Silva, Silvete Guerini +4
We investigated the interaction of the pesticide chlorothalonil (CLT) with single-walled carbon nanotubes (CNTs) and boron nitride nanotubes (BNNTs) using density functional theory…
A Concise Review of Recently Synthesized 2D Carbon Allotropes: Amorphous Carbon, Graphynes, Biphenylene and Fullerene Networks
Ricardo Paupitz, Alexandre F. Fonseca, Mizraim Bessa +6
Two-dimensional (2D) carbon allotropes have received considerable attention due to their unique properties and potential applications in several fields, including electronics, cata…
Alpha-, Beta-, and Gamma-TODD-G: Novel 2D Planar Carbon Allotropes
Kleuton A. L. Lima, Jose A. S. Laranjeira, Alysson M. A. Silva +5
We present a comprehensive first-principles investigation of three novel two-dimensional carbon allotropes: alpha-, beta-, and gamma-TODD-Graphene (TODD-G), composed of 3-8-12-16,…
-Irida-Graphene: A New 2D Carbon Allotrope for Sodium-Ion Battery Anodes
José A. S. Laranjeira, Kleuton A. L. Lima, Nicolas F. Martins +4
The quest for sustainable and efficient energy storage has driven the exploration of sodium-ion batteries (SIBs) as promising alternatives to lithium-ion systems. However, the larg…
First-Principles and Machine Learning Investigation of the Structural and Optoelectronic Properties of Dodecaphenylyne: A Novel Carbon Allotrope
Kleuton A. L. Lima, Jose A. S. Laranjeira, Nicolas F. Martins +4
We report the computational discovery and characterization of Dodecaphenylyne (DP), a novel carbon allotrope with a distinctive geometric arrangement. DP structural, thermodynamic,…
TPHE-Graphene: A First-Principles Study of a New 2D Carbon Allotrope for Hydrogen Storage
José A. S. Laranjeira, Nicolas F. Martins, Kleuton A. L. Lima +4
The shift from fossil fuels to renewable energy sources is essential for reducing global carbon emissions and addressing climate change. Developing advanced materials for efficient…
Potassium Decoration on Graphenyldiene Monolayer for Advanced Reversible Hydrogen Storage
Jose A. S. Laranjeira, Nicolas F. Martins, Kleuton A. L. Lima +5
Potassium-decorated graphenyldiene (K@GPD) is investigated as a promising two-dimensional material for reversible hydrogen storage using first-principles density functional theory…
Athos-Graphene: Computational Discovery of an Art-Inspired 2D Carbon Anode for Lithium-Ion Batteries
Kleuton A. L. Lima, José A. S. Laranjeira, Nicolas F. Martins +4
Two-dimensional (2D) carbon allotropes have attracted growing interest for their structural versatility and potential in energy storage and nanoelectronics. We propose Athos-Graphe…
A Novel Graphyne-Like Carbon Allotrope: 2D Dewar-Anthracyne
José A. S. Laranjeira, Kleuton A. L. Lima, Nicolas F. Martins +3
Anthracyne (2DDA). 2DDA consists of chains of Dewar-anthracenes connected by acetylenic linkages. DFT-based simulations show that 2DDA is thermally stable and exhibits no imaginary…
Petal-Graphyne: A Novel 2D Carbon Allotrope for High-Performance Li and Na Ion Storage
Kleuton A. L. Lima, José A. S. Laranjeira, Nicolas F. Martins +4
Using density functional theory simulations, this study introduces Petal-Graphyne (PLG), a novel multi-ring metallic structure composed of 4-, 8-, 10-, and 16-membered rings. Its s…
Physicochemical Characterization of a New 2D Semiconductor Carbon Allotrope, C16: An Investigation via Density Functional Theory and Machine Learning-based Molecular Dynamics
Kleuton A. L. Lima, Rodrigo A. F. Alves, Elie A. Moujaes +4
This study comprehensively characterizes, with suggested applications, a novel two-dimensional carbon allotrope, C, using Density Functional Theory and machine learning-base…
Exploring Novel 2D Analogues of Goldene: Electronic, Mechanical, and Optical Properties of Silverene and Copperene
Emanuel J. A. dos Santos, Rodrigo A. F. Alves, Alexandre C. Dias +3
Two-dimensional (2D) materials have garnered significant attention due to their unique properties and broad application potential. Building on the success of goldene, a monolayer l…
Exploring the Electronic and Mechanical Properties of the Recently Synthesized Nitrogen-Doped Monolayer Amorphous Carbon
E. J. A. dos Santos, M. L. Pereira Junior, R. M. Tromer +2
The recent synthesis of nitrogen-doped monolayer amorphous carbon (MAC @N) opens new possibilities for multifunctional materials. In this study, we have investigated the nitrogen d…
Raman Spectra and Excitonic Effects of the novel TaNiTe Monolayer
Alexandre C. Dias, Raphael M. Tromer, Humberto R. Gutiérrez +2
We have investigated the Raman spectrum and excitonic effects of the novel two-dimensional TaNiTe structure. The monolayer is an indirect band gap semiconductor with an…
Lattice Thermal Conductivity of Sun-Graphyne from Reverse Nonequilibrium Molecular Dynamics Simulations
Isaac de Macêdo Felix, Raphael Matozo Tromer, Leonardo Dantas Machado +3
The thermal conductivity of two-dimensional (2D) materials is critical in determining their suitability for several applications, from electronics to thermal management. In this st…
A 2D T-carbon 2-(111) structure with tunable electric and optical properties via chemical decorations: a first-principles investigation
Haifang Cai, Zhiwen Duan, Douglas S. Galvao +1
We proposed a new two-dimensional carbon material named 2-(111) planar T-carbon, which is obtained by slicing bulk T-carbon along its (111) crystallographic direction. 2-(111) plan…
TPDH-Graphene as a New Anodic Material for Lithium Ion Battery: DFT-Based Investigations
Juan Gomez Quispe, Bruno Bueno Ipaves Nascimento, Douglas Soares Galvao +1
The potential of tetra-penta-deca-hexagonal graphene (TPDH-gr), a recently proposed 2D carbon allotrope as an anodic material in lithium ion batteries (LIB), was investigated throu…
Irida-Graphene Phonon Thermal Transport via Non-equilibrium Molecular Dynamics Simulations
Isaac M. Felix, Raphael M. Tromer, Leonardo D. Machado +3
Recently, a new 2D carbon allotrope called Irida-Graphene (Irida-G) was proposed. Irida-G consists of a flat sheet topologically arranged into 3-6-8 carbon rings exhibiting metalli…